N-((3-Hydroxy-1,6-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)-methyl)heptanamide

ID: ALA4778006

Chembl Id: CHEMBL4778006

PubChem CID: 141519871

Max Phase: Preclinical

Molecular Formula: C15H24N2O3

Molecular Weight: 280.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCC(=O)NCc1c(O)c(=O)cc(C)n1C

Standard InChI:  InChI=1S/C15H24N2O3/c1-4-5-6-7-8-14(19)16-10-12-15(20)13(18)9-11(2)17(12)3/h9,20H,4-8,10H2,1-3H3,(H,16,19)

Standard InChI Key:  YGIPZKJXVNHJFG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4778006

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 280.37

Molecular Weight (Monoisotopic): 280.1787

AlogP: 1.99

#Rotatable Bonds: 7

Polar Surface Area: 71.33

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.47

CX Basic pKa: ┄

CX LogP: 1.96

CX LogD: 1.96

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.75

Np Likeness Score: -0.47

References

1. Liu J,Hou JS,Li YB,Miao ZY,Sun PH,Lin J,Chen WM.  (2020)  Novel 2-Substituted 3-Hydroxy-1,6-dimethylpyridin-4(1H)-ones as Dual-Acting Biofilm Inhibitors of Pseudomonas aeruginosa.,  63  (19.0): [PMID:32866008] [10.1021/acs.jmedchem.0c00763]

Source

Source(1):

• Scientific Literature